1-[(4-heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid

C19H27NO3 — CID 59451808

IUPAC1-[(4-heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCCC(=O)c1ccc(CN2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C19H27NO3/c1-2-3-4-5-6-18(21)16-9-7-15(8-10-16)13-20-12-11-17(14-20)19(22)23/h7-10,17H,2-6,11-14H2,1H3,(H,22,23)
InChIKeyDHXVCPITKDMKKQ-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.75
Rot. Bonds9

About 1-[(4-heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid

1-[(4-heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 59451808) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(4-heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID59451808
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-[(4-heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCCC(=O)c1ccc(CN2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C19H27NO3/c1-2-3-4-5-6-18(21)16-9-7-15(8-10-16)13-20-12-11-17(14-20)19(22)23/h7-10,17H,2-6,11-14H2,1H3,(H,22,23)
InChIKeyDHXVCPITKDMKKQ-UHFFFAOYSA-N
XLogP3.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(4-heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 59451808) is 1-[(4-heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid is CCCCCCC(=O)c1ccc(CN2CCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(4-heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DHXVCPITKDMKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-2-3-4-5-6-18(21)16-9-7-15(8-10-16)13-20-12-11-17(14-20)19(22)23/h7-10,17H,2-6,11-14H2,1H3,(H,22,23).
What are the key properties of 1-[(4-heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid?
1-[(4-heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 59451808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).